1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea

C30H42N2O8 — CID 173291053

IUPAC1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea
SMILESCCCOc1c(CC=CNC(=O)N(O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIInChI=1S/C30H42N2O8/c1-7-14-32(34)30(33)31-13-9-10-20-16-21(17-25(35-3)28(20)39-15-8-2)23-11-12-24(40-23)22-18-26(36-4)29(38-6)27(19-22)37-5/h9,13,16-19,23-24,34H,7-8,10-12,14-15H2,1-6H3,(H,31,33)
InChIKeyFWIWFGJRBAEDFM-UHFFFAOYSA-N
MW558.67 g/mol
LogP5.97
Rot. Bonds14

About 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea

1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea (PubChem CID 173291053) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea.

Molecular Properties

Compound Name1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea
PubChem CID173291053
Molecular FormulaC30H42N2O8
Molecular Weight558.67 g/mol
Exact Mass558.29
IUPAC Name1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea
SMILESCCCOc1c(CC=CNC(=O)N(O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIInChI=1S/C30H42N2O8/c1-7-14-32(34)30(33)31-13-9-10-20-16-21(17-25(35-3)28(20)39-15-8-2)23-11-12-24(40-23)22-18-26(36-4)29(38-6)27(19-22)37-5/h9,13,16-19,23-24,34H,7-8,10-12,14-15H2,1-6H3,(H,31,33)
InChIKeyFWIWFGJRBAEDFM-UHFFFAOYSA-N
XLogP5.97
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea?
The IUPAC name of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea (CID 173291053) is 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea.
What is the SMILES notation for 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea?
The canonical SMILES for 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea is CCCOc1c(CC=CNC(=O)N(O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC.
What is the InChIKey of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea?
The InChIKey is FWIWFGJRBAEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O8/c1-7-14-32(34)30(33)31-13-9-10-20-16-21(17-25(35-3)28(20)39-15-8-2)23-11-12-24(40-23)22-18-26(36-4)29(38-6)27(19-22)37-5/h9,13,16-19,23-24,34H,7-8,10-12,14-15H2,1-6H3,(H,31,33).
What are the key properties of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea?
1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea has a molecular weight of 558.67 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-propylurea is sourced from PubChem (CID 173291053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).